Input 03-magnetic.03-gs-polarized.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -2.238800000000000e-01 | -2.238950000000000e-01 | 1.000000000000000e-04 | 1.500000000001500e-05 | PASS |
| Eigenvalue 2 up | -3.331300000000000e-02 | -3.331900000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 3 up | -2.527300000000000e-02 | -2.527900000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 4 up | -1.544000000000000e-02 | -1.544600000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 1 dn | -2.695170000000000e-01 | -2.695330000000000e-01 | 1.000000000000000e-04 | 1.600000000001600e-05 | PASS |
| Eigenvalue 2 dn | -7.734000000000001e-02 | -7.734600000000000e-02 | 1.000000000000000e-04 | 5.999999999992123e-06 | PASS |
| Eigenvalue 3 dn | -6.846800000000000e-02 | -6.847399999999999e-02 | 1.000000000000000e-04 | 5.999999999992123e-06 | PASS |
| Eigenvalue 4 dn | -5.946700000000000e-02 | -5.947300000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Total energy | -1.926221500000000e+00 | -1.926276920000000e+00 | 1.000000000000000e-04 | 5.542000000002822e-05 | PASS |
| Free energy | -1.944803620000000e+00 | -1.944858610000000e+00 | 1.000000000000000e-04 | 5.498999999997700e-05 | PASS |
| Fermi energy | -7.659199999999999e-02 | -7.659800000000000e-02 | 1.000000000000000e-04 | 6.000000000006001e-06 | PASS |